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1c3q

CRYSTAL STRUCTURE OF NATIVE THIAZOLE KINASE IN THE MONOCLINIC FORM

Method: X-RAY DIFFRACTION D_max: 89.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c3q
deposition_date	1999-07-28
title	CRYSTAL STRUCTURE OF NATIVE THIAZOLE KINASE IN THE MONOCLINIC FORM
keywords	ALPHA-BETA, ATP BINDING, KINASE, TRANSFERASE; TRANSFERASE
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	28.54 Å
rg_electron	27.22 Å
i0	132038000.00
molecular_weight	89282.0 kDa
excluded_volume	111350 Å³
envelope_volume	135560 Å³
shell_volume	39969 Å³
envelope_diameter	93.1 Å
shell_rg	35.89 Å
envelope_rg	27.54 Å
shape_rg	27.27 Å
total_rg	27.88 Å
total_atoms	6268
n_residues	852
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	89.2 Å
rg_real	28.36 Å
rg_real_error	0.39 Å
i0_real	1.3200e+08
i0_real_error	1.7370e+06
rg_reciprocal	28.42 Å
i0_reciprocal	132000000.0000
total_estimate	0.9033
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	35.0 Å
skewness	0.183
kurtosis	-0.477
angular_range	— – 0.2800 Å⁻¹
current_alpha	0.0001
highest_alpha	36240000.0000
n_real_points	57
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.921; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.981

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Hydroxyethylthiazole kinase
formula_weight	29645.7 kDa
ec_number	2.7.1.50
src_method	man
entity_count	3

Polymer

type	polypeptide(L)
strand_id	A,B,C
atom_count	6475

MRGSHHHHHHGSMDAQSAAKCLTAVRRHSPLVHSITNNVVTNFTANGLLALGASPVMAYAKEEVADMAKIAGALVLNIGTLSKESVEAMIIAGKSANEHGVPVILDPVGAGATPFRTESARDIIREVRLAAIRGNAAEIAHTVGVTDWLIKGVDAGEGGGDIIRLAQQAAQKLNTVIAITGEVDVIADTSHVYTLHNGHKLLTKVTGAGCLLTSVVGAFCAVEENPLFAAIAAISSYGVAAQLAAQQTADKGPGSFQIELLNKLSTVTEQDVQEWATIERVTVS

Source

organism	Bacillus subtilis
ncbi_taxonomy_id	1423
host_organism	Escherichia coli

Entity 2 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	2-(4-METHYL-THIAZOL-5-YL)-ETHANOL
formula_weight	143.2 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	207

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6. Citations (1)

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length_a	53.920 Å
length_b	101.180 Å
length_c	73.330 Å
angle_alpha	90.00 °
angle_beta	95.26 °
angle_gamma	90.00 °
z_pdb	6

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.000 Å
resolution_low	20.000 Å
r_factor	0.2060
r_work	0.2060
r_free	0.2420

fit	/app/data/saxs_computation/c3/1c3q/1c3q.fit
pddf	/app/data/pr_computation/c3/1c3q/1c3q.pr.out
profile	/app/data/saxs_computation/c3/1c3q/1c3q.dat

CRYSTAL STRUCTURE OF NATIVE THIAZOLE KINASE IN THE MONOCLINIC FORM

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction